# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 18 09:31:35 2022
#   Inital geometry file: a 180 line input string
#   Ligand name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-sulfanyl-phosphoryl]oxy-hydroxy-phosphoryl]methyl]phosphinic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)C[P@@](O)(=O)O[P@@](S)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)[C@@H](O)[C@H]3O
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 IB2  IB2  '[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-sulfanyl-phosphoryl]oxy-hydroxy-phosphoryl]methyl]phosphinic acid'  ligand  76  49  .  2022-03-22  2022-03-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_IB2
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 IB2  PA    P  P      0   1.269  -1.0483   2.5893   2.4788
 IB2  O1A   O  O      0  -0.794  -2.4806   2.9508   2.1957
 IB2  O2A   O  OP    -1  -0.800  -0.0999   3.6432   2.9777
 IB2  C3A   C  CH2    0  -1.005  -0.3459   1.6924   1.0434
 IB2  PB    P  P      0   1.284  -0.8594   2.4869  -0.5041
 IB2  O1B   O  O      0  -0.771  -0.5125   3.9405  -0.5170
 IB2  O2B   O  OP    -1  -0.761  -2.1725   1.9707  -0.9936
 IB2  O3B   O  O2     0  -0.699   0.3207   1.7124  -1.5326
 IB2  PG    P  P      0   1.255   0.9798   2.3312  -2.8130
 IB2  O1G   O  O      0  -0.692   1.9857   3.4077  -2.7062
 IB2  S2G   S  S2     0  -0.399  -0.5543   2.9979  -4.0733
 IB2  O5D   O  O2     0  -0.629  -1.0234   1.3167   3.5511
 IB2  C5D   C  CH2    0  -0.148  -1.2922   1.6105   4.9013
 IB2  C4D   C  CH1    0   0.005  -1.9015   0.4013   5.5677
 IB2  O4D   O  O2     0  -0.494  -0.9971  -0.7037   5.5341
 IB2  C3D   C  CH1    0  -0.042  -2.2008   0.6143   7.0490
 IB2  O3D   O  OH1    0  -0.656  -3.4511   1.2216   7.2094
 IB2  C2D   C  CH1    0  -0.041  -2.1337  -0.8185   7.5881
 IB2  O2D   O  OH1    0  -0.664  -3.2981  -1.5287   7.2694
 IB2  C1D   C  CH1    0   0.173  -0.9945  -1.3908   6.7468
 IB2  O5'   O  O2     0  -0.569   1.5315   0.9685  -3.4622
 IB2  C5'   C  CH2    0  -0.166   2.3604   1.0418  -4.6172
 IB2  C4'   C  CR15   0  -0.048   2.5467  -0.3664  -5.1418
 IB2  O4'   O  O      0  -0.488   1.2843  -0.9608  -5.4480
 IB2  C3'   C  CR15   0  -0.032   3.3488  -0.3919  -6.4367
 IB2  O3'   O  OH1    0  -0.666   4.0043  -1.6284  -6.5311
 IB2  C2'   C  CR15   0  -0.050   2.2316  -0.2872  -7.4784
 IB2  O2'   O  OH1    0  -0.652   2.5514  -0.8018  -8.7351
 IB2  C1'   C  CR15   0   0.213   1.1404  -1.1394  -6.8294
 IB2  N9    N  N      0  -0.539  -0.1971  -0.7722  -7.2188
 IB2  C8    C  C1     0   0.116  -0.8558   0.3925  -6.9272
 IB2  N7    N  N      0  -0.448  -2.0589   0.4406  -7.4145
 IB2  C5    C  CR6    0  -0.012  -2.2106  -0.7559  -8.0671
 IB2  C6    C  CR6    0   0.458  -3.2734  -1.3192  -8.7967
 IB2  N6    N  NH2    0  -0.816  -4.4356  -0.6913  -8.9793
 IB2  N1    N  N      0  -0.475  -3.0991  -2.5400  -9.3153
 IB2  C2    C  CR16   0   0.046  -1.9418  -3.1671  -9.1215
 IB2  N3    N  N      0  -0.456  -0.8771  -2.7429  -8.4628
 IB2  C4    C  CR6    0   0.492  -1.0652  -1.5276  -7.9546
 IB2  N9A   N  NR5    0  -0.535   0.2979  -1.2046   7.3988
 IB2  C8A   C  CR15   0   0.100   1.2850  -0.3043   7.1078
 IB2  N7A   N  N      0  -0.452   2.3255  -0.4114   7.8829
 IB2  C5A   C  CR5    0  -0.003   2.0138  -1.4400   8.7319
 IB2  C6A   C  C      0   0.456   2.7044  -2.0560   9.7925
 IB2  N6A   N  NH2    0  -0.816   3.9172  -1.6654  10.1879
 IB2  N1A   N  N      0  -0.474   2.1026  -3.0677  10.4281
 IB2  C2A   C  C1     0   0.039   0.8884  -3.4494  10.0399
 IB2  N3A   N  N      0  -0.458   0.1430  -2.9529   9.0679
 IB2  C4A   C  CR5    0   0.486   0.7570  -1.9486   8.4447
 IB2  H3A1  H  HCH2   0   0.276   0.7425   1.6844   1.1234
 IB2  H3A2  H  HCH2   0   0.276  -0.6845   0.6546   1.0407
 IB2  HSG2  H  HSH1   0   0.258  -1.4213   2.0130  -3.8042
 IB2  H5'1  H  HCH2   0   0.219  -2.0103   2.4324   5.0151
 IB2  H5'2  H  HCH2   0   0.207  -0.3781   1.9111   5.4284
 IB2  H4D   H  HCH1   0   0.244  -2.8239   0.1273   5.0406
 IB2  H3D   H  HCH1   0   0.244  -1.4020   1.2109   7.5097
 IB2  HO3'  H  HOH1   0   0.469  -3.4951   1.6189   8.0851
 IB2  H2D   H  HCH1   0   0.260  -1.9129  -0.8588   8.6614
 IB2  HO2'  H  HOH1   0   0.452  -4.0465  -0.9281   7.3754
 IB2  H1D   H  HCH1   0   0.283  -1.1188  -2.4651   6.5832
 IB2  H51X  H  HCH2   0   0.225   1.9064   1.6886  -5.3776
 IB2  H52X  H  HCH2   0   0.259   3.3362   1.4613  -4.3621
 IB2  H4'   H  HCR5   0   0.275   3.0367  -0.9693  -4.3715
 IB2  H3'   H  HCR5   0   0.258   4.0523   0.4483  -6.5043
 IB2  HO3X  H  HOH1   0   0.451   4.2067  -1.7862  -7.4610
 IB2  H2'   H  HCR5   0   0.254   1.8979   0.7561  -7.5443
 IB2  HO2X  H  HOH1   0   0.471   2.9853  -0.1153  -9.2516
 IB2  H1'   H  HCR5   0   0.265   1.2621  -2.1895  -7.1165
 IB2  H8    H  H      0   0.281  -0.4017   1.1733  -6.3340
 IB2  HN61  H  HNH2   0   0.404  -5.1500  -1.1047  -9.5534
 IB2  HN62  H  HNH2   0   0.411  -4.5751   0.2478  -8.6504
 IB2  H2    H  HCR6   0   0.252  -1.8669  -4.1541  -9.5654
 IB2  H8A   H  HCR5   0   0.299   1.1908   0.4068   6.3027
 IB2  HNA1  H  HNH2   0   0.403   4.4009  -2.1714  10.9094
 IB2  HNA2  H  HNH2   0   0.411   4.4197  -0.9524   9.6893
 IB2  H2A   H  H      0   0.252   0.4594  -4.2754  10.5969

loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
_chem_comp_bond.value_dist_neutron
 IB2  PA   O1A   deloc     1.504  0.020  1.504
 IB2  PA   O2A   deloc     1.503  0.020  1.503
 IB2  PA   C3A   single    1.832  0.020  1.832
 IB2  PA   O5D   single    1.664  0.020  1.664
 IB2  C3A  PB    single    1.814  0.020  1.814
 IB2  C3A  H3A1  single    0.970  0.020  1.090
 IB2  C3A  H3A2  single    0.970  0.020  1.090
 IB2  PB   O1B   deloc     1.494  0.020  1.494
 IB2  PB   O2B   deloc     1.493  0.020  1.493
 IB2  PB   O3B   single    1.746  0.020  1.746
 IB2  O3B  PG    single    1.567  0.020  1.567
 IB2  PG   O1G   double    1.477  0.020  1.477
 IB2  PG   S2G   single    2.094  0.020  2.094
 IB2  PG   O5'   single    1.607  0.020  1.607
 IB2  S2G  HSG2  single    1.200  0.020  1.300
 IB2  O5D  C5D   single    1.408  0.020  1.408
 IB2  C5D  C4D   single    1.509  0.020  1.509
 IB2  C5D  H5'1  single    0.970  0.020  1.090
 IB2  C5D  H5'2  single    0.970  0.020  1.090
 IB2  C4D  O4D   single    1.428  0.020  1.428
 IB2  C4D  C3D   single    1.526  0.020  1.526
 IB2  C4D  H4D   single    0.970  0.020  1.090
 IB2  O4D  C1D   single    1.394  0.020  1.394
 IB2  C3D  O3D   single    1.399  0.020  1.399
 IB2  C3D  C2D   single    1.532  0.020  1.532
 IB2  C3D  H3D   single    0.970  0.020  1.090
 IB2  O3D  HO3'  single    0.850  0.020  0.980
 IB2  C2D  O2D   single    1.401  0.020  1.401
 IB2  C2D  C1D   single    1.527  0.020  1.527
 IB2  C2D  H2D   single    0.970  0.020  1.090
 IB2  O2D  HO2'  single    0.850  0.020  0.980
 IB2  C1D  N9A   single    1.460  0.020  1.460
 IB2  C1D  H1D   single    0.970  0.020  1.090
 IB2  O5'  C5'   single    1.424  0.020  1.424
 IB2  C5'  C4'   single    1.514  0.020  1.514
 IB2  C5'  H51X  single    0.970  0.020  1.090
 IB2  C5'  H52X  single    0.970  0.020  1.090
 IB2  C4'  O4'   single    1.429  0.020  1.429
 IB2  C4'  C3'   single    1.523  0.020  1.523
 IB2  C4'  H4'   single    0.970  0.020  1.090
 IB2  O4'  C1'   single    1.400  0.020  1.400
 IB2  C3'  O3'   single    1.403  0.020  1.403
 IB2  C3'  C2'   single    1.531  0.020  1.531
 IB2  C3'  H3'   single    0.970  0.020  1.090
 IB2  O3'  HO3X  single    0.850  0.020  0.980
 IB2  C2'  O2'   single    1.395  0.020  1.395
 IB2  C2'  C1'   single    1.529  0.020  1.529
 IB2  C2'  H2'   single    0.970  0.020  1.090
 IB2  O2'  HO2X  single    0.850  0.020  0.980
 IB2  C1'  N9    single    1.441  0.020  1.441
 IB2  C1'  H1'   single    0.970  0.020  1.090
 IB2  N9   C8    aromatic  1.369  0.020  1.369
 IB2  N9   C4    aromatic  1.366  0.020  1.366
 IB2  C8   N7    aromatic  1.299  0.020  1.299
 IB2  C8   H8    single    0.930  0.020  1.080
 IB2  N7   C5    aromatic  1.371  0.020  1.371
 IB2  C5   C6    aromatic  1.407  0.020  1.407
 IB2  C5   C4    aromatic  1.386  0.020  1.386
 IB2  C6   N6    single    1.334  0.020  1.334
 IB2  C6   N1    aromatic  1.338  0.020  1.338
 IB2  N6   HN61  single    0.860  0.020  1.020
 IB2  N6   HN62  single    0.860  0.020  1.020
 IB2  N1   C2    aromatic  1.330  0.020  1.330
 IB2  C2   N3    aromatic  1.322  0.020  1.322
 IB2  C2   H2    single    0.930  0.020  1.080
 IB2  N3   C4    aromatic  1.331  0.020  1.331
 IB2  N9A  C8A   aromatic  1.367  0.020  1.367
 IB2  N9A  C4A   aromatic  1.363  0.020  1.363
 IB2  C8A  N7A   aromatic  1.302  0.020  1.302
 IB2  C8A  H8A   single    0.930  0.020  1.080
 IB2  N7A  C5A   aromatic  1.370  0.020  1.370
 IB2  C5A  C6A   aromatic  1.408  0.020  1.408
 IB2  C5A  C4A   aromatic  1.386  0.020  1.386
 IB2  C6A  N6A   single    1.334  0.020  1.334
 IB2  C6A  N1A   aromatic  1.338  0.020  1.338
 IB2  N6A  HNA1  single    0.860  0.020  1.020
 IB2  N6A  HNA2  single    0.860  0.020  1.020
 IB2  N1A  C2A   aromatic  1.331  0.020  1.331
 IB2  C2A  N3A   aromatic  1.322  0.020  1.322
 IB2  C2A  H2A   single    0.930  0.020  1.080
 IB2  N3A  C4A   aromatic  1.332  0.020  1.332

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 IB2  O5D   PA   C3A    97.17  3.000
 IB2  O5D   PA   O2A   108.23  3.000
 IB2  C3A   PA   O2A   111.18  3.000
 IB2  O5D   PA   O1A   108.62  3.000
 IB2  C3A   PA   O1A   109.59  3.000
 IB2  O2A   PA   O1A   119.66  3.000
 IB2  H3A2  C3A  H3A1  107.60  3.000
 IB2  H3A2  C3A  PB    109.05  3.000
 IB2  H3A1  C3A  PB    110.37  3.000
 IB2  H3A2  C3A  PA    110.39  3.000
 IB2  H3A1  C3A  PA    109.18  3.000
 IB2  PB    C3A  PA    110.21  3.000
 IB2  O3B   PB   O2B   104.35  3.000
 IB2  O3B   PB   O1B   105.63  3.000
 IB2  O2B   PB   O1B   122.51  3.000
 IB2  O3B   PB   C3A    96.72  3.000
 IB2  O2B   PB   C3A   112.16  3.000
 IB2  O1B   PB   C3A   111.57  3.000
 IB2  PG    O3B  PB    126.17  3.000
 IB2  O5'   PG   S2G   106.16  3.000
 IB2  O5'   PG   O1G   114.41  3.000
 IB2  S2G   PG   O1G   108.08  3.000
 IB2  O5'   PG   O3B    98.03  3.000
 IB2  S2G   PG   O3B   108.02  3.000
 IB2  O1G   PG   O3B   121.00  3.000
 IB2  HSG2  S2G  PG     96.84  3.000
 IB2  C5D   O5D  PA    117.10  3.000
 IB2  H5'2  C5D  H5'1  106.87  3.000
 IB2  H5'2  C5D  C4D   110.10  3.000
 IB2  H5'1  C5D  C4D   106.87  3.000
 IB2  H5'2  C5D  O5D   111.03  3.000
 IB2  H5'1  C5D  O5D   112.38  3.000
 IB2  C4D   C5D  O5D   109.47  3.000
 IB2  H4D   C4D  C3D   109.65  3.000
 IB2  H4D   C4D  O4D   109.14  3.000
 IB2  C3D   C4D  O4D   104.77  3.000
 IB2  H4D   C4D  C5D   109.11  3.000
 IB2  C3D   C4D  C5D   113.33  3.000
 IB2  O4D   C4D  C5D   110.73  3.000
 IB2  C1D   O4D  C4D   111.23  3.000
 IB2  H3D   C3D  C2D   109.18  3.000
 IB2  H3D   C3D  O3D   111.47  3.000
 IB2  C2D   C3D  O3D   113.87  3.000
 IB2  H3D   C3D  C4D   109.89  3.000
 IB2  C2D   C3D  C4D   101.68  3.000
 IB2  O3D   C3D  C4D   110.31  3.000
 IB2  HO3'  O3D  C3D   108.92  3.000
 IB2  H2D   C2D  C1D   112.03  3.000
 IB2  H2D   C2D  O2D   111.81  3.000
 IB2  C1D   C2D  O2D   107.74  3.000
 IB2  H2D   C2D  C3D   112.80  3.000
 IB2  C1D   C2D  C3D   100.91  3.000
 IB2  O2D   C2D  C3D   110.96  3.000
 IB2  HO2'  O2D  C2D   107.70  3.000
 IB2  H1D   C1D  N9A   107.02  3.000
 IB2  H1D   C1D  C2D   111.45  3.000
 IB2  N9A   C1D  C2D   111.50  3.000
 IB2  H1D   C1D  O4D   110.73  3.000
 IB2  N9A   C1D  O4D   109.11  3.000
 IB2  C2D   C1D  O4D   107.05  3.000
 IB2  C5'   O5'  PG    118.94  3.000
 IB2  H52X  C5'  H51X  107.78  3.000
 IB2  H52X  C5'  C4'   109.15  3.000
 IB2  H51X  C5'  C4'   111.05  3.000
 IB2  H52X  C5'  O5'   110.51  3.000
 IB2  H51X  C5'  O5'   110.60  3.000
 IB2  C4'   C5'  O5'   107.75  3.000
 IB2  H4'   C4'  C3'   110.70  3.000
 IB2  H4'   C4'  O4'   108.50  3.000
 IB2  C3'   C4'  O4'   106.03  3.000
 IB2  H4'   C4'  C5'   108.89  3.000
 IB2  C3'   C4'  C5'   112.01  3.000
 IB2  O4'   C4'  C5'   110.64  3.000
 IB2  C1'   O4'  C4'   110.81  3.000
 IB2  H3'   C3'  C2'   111.92  3.000
 IB2  H3'   C3'  O3'   111.78  3.000
 IB2  C2'   C3'  O3'   110.83  3.000
 IB2  H3'   C3'  C4'   112.14  3.000
 IB2  C2'   C3'  C4'   101.13  3.000
 IB2  O3'   C3'  C4'   108.54  3.000
 IB2  HO3X  O3'  C3'   107.88  3.000
 IB2  H2'   C2'  C1'   109.77  3.000
 IB2  H2'   C2'  O2'   111.49  3.000
 IB2  C1'   C2'  O2'   109.90  3.000
 IB2  H2'   C2'  C3'   109.13  3.000
 IB2  C1'   C2'  C3'   101.18  3.000
 IB2  O2'   C2'  C3'   114.86  3.000
 IB2  HO2X  O2'  C2'   108.89  3.000
 IB2  H1'   C1'  N9    106.06  3.000
 IB2  H1'   C1'  C2'   110.11  3.000
 IB2  N9    C1'  C2'   113.94  3.000
 IB2  H1'   C1'  O4'   111.68  3.000
 IB2  N9    C1'  O4'   109.24  3.000
 IB2  C2'   C1'  O4'   105.92  3.000
 IB2  C4    N9   C8    106.22  3.000
 IB2  C4    N9   C1'   126.49  3.000
 IB2  C8    N9   C1'   127.28  3.000
 IB2  H8    C8   N7    124.64  3.000
 IB2  H8    C8   N9    121.96  3.000
 IB2  N7    C8   N9    113.40  3.000
 IB2  C5    N7   C8    104.40  3.000
 IB2  C4    C5   C6    116.33  3.000
 IB2  C4    C5   N7    110.84  3.000
 IB2  C6    C5   N7    132.83  3.000
 IB2  N1    C6   N6    119.35  3.000
 IB2  N1    C6   C5    117.91  3.000
 IB2  N6    C6   C5    122.74  3.000
 IB2  HN62  N6   HN61  118.20  3.000
 IB2  HN62  N6   C6    121.08  3.000
 IB2  HN61  N6   C6    120.26  3.000
 IB2  C2    N1   C6    119.14  3.000
 IB2  H2    C2   N3    116.12  3.000
 IB2  H2    C2   N1    115.42  3.000
 IB2  N3    C2   N1    128.46  3.000
 IB2  C4    N3   C2    111.69  3.000
 IB2  N3    C4   C5    126.47  3.000
 IB2  N3    C4   N9    128.39  3.000
 IB2  C5    C4   N9    105.14  3.000
 IB2  C4A   N9A  C8A   106.23  3.000
 IB2  C4A   N9A  C1D   124.85  3.000
 IB2  C8A   N9A  C1D   128.92  3.000
 IB2  H8A   C8A  N7A   124.65  3.000
 IB2  H8A   C8A  N9A   122.01  3.000
 IB2  N7A   C8A  N9A   113.34  3.000
 IB2  C5A   N7A  C8A   104.41  3.000
 IB2  C4A   C5A  C6A   116.13  3.000
 IB2  C4A   C5A  N7A   110.70  3.000
 IB2  C6A   C5A  N7A   133.16  3.000
 IB2  N1A   C6A  N6A   119.32  3.000
 IB2  N1A   C6A  C5A   117.92  3.000
 IB2  N6A   C6A  C5A   122.76  3.000
 IB2  HNA2  N6A  HNA1  118.21  3.000
 IB2  HNA2  N6A  C6A   121.02  3.000
 IB2  HNA1  N6A  C6A   120.18  3.000
 IB2  C2A   N1A  C6A   119.26  3.000
 IB2  H2A   C2A  N3A   116.14  3.000
 IB2  H2A   C2A  N1A   115.44  3.000
 IB2  N3A   C2A  N1A   128.42  3.000
 IB2  C4A   N3A  C2A   111.55  3.000
 IB2  N3A   C4A  C5A   126.71  3.000
 IB2  N3A   C4A  N9A   127.97  3.000
 IB2  C5A   C4A  N9A   105.32  3.000

loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
 IB2  CONST_01  C5    N7   C8   N9      0.00   0.0  0
 IB2  CONST_02  N7    C5   C4   N9      0.00   0.0  0
 IB2  CONST_03  C6    C5   C4   N9    180.00   0.0  0
 IB2  CONST_04  C2    N3   C4   N9    180.00   0.0  0
 IB2  CONST_05  C5    C4   N9   C8      0.00   0.0  0
 IB2  CONST_06  N3    C4   N9   C8    180.00   0.0  0
 IB2  CONST_07  C6    C5   N7   C8    180.00   0.0  0
 IB2  CONST_08  C4    C5   N7   C8      0.00   0.0  0
 IB2  CONST_09  C4    N9   C8   N7      0.00   0.0  0
 IB2  CONST_10  N1    C6   C5   N7    180.00   0.0  0
 IB2  CONST_11  N3    C4   C5   N7    180.00   0.0  0
 IB2  CONST_12  C2    N1   C6   C5      0.00   0.0  0
 IB2  CONST_13  C2    N3   C4   C5      0.00   0.0  0
 IB2  CONST_14  N3    C4   C5   C6      0.00   0.0  0
 IB2  CONST_15  N3    C2   N1   C6      0.00   0.0  0
 IB2  CONST_16  C4    C5   C6   N1      0.00   0.0  0
 IB2  CONST_17  C4    N3   C2   N1      0.00   0.0  0
 IB2  CONST_18  C5A   N7A  C8A  N9A     0.00   0.0  0
 IB2  CONST_19  N7A   C5A  C4A  N9A     0.00   0.0  0
 IB2  CONST_20  C6A   C5A  C4A  N9A   180.00   0.0  0
 IB2  CONST_21  C2A   N3A  C4A  N9A   180.00   0.0  0
 IB2  CONST_22  C5A   C4A  N9A  C8A     0.00   0.0  0
 IB2  CONST_23  N3A   C4A  N9A  C8A   180.00   0.0  0
 IB2  CONST_24  C6A   C5A  N7A  C8A   180.00   0.0  0
 IB2  CONST_25  C4A   C5A  N7A  C8A     0.00   0.0  0
 IB2  CONST_26  C4A   N9A  C8A  N7A     0.00   0.0  0
 IB2  CONST_27  N1A   C6A  C5A  N7A   180.00   0.0  0
 IB2  CONST_28  N3A   C4A  C5A  N7A   180.00   0.0  0
 IB2  CONST_29  C2A   N1A  C6A  C5A     0.00   0.0  0
 IB2  CONST_30  C2A   N3A  C4A  C5A     0.00   0.0  0
 IB2  CONST_31  N3A   C4A  C5A  C6A     0.00   0.0  0
 IB2  CONST_32  N3A   C2A  N1A  C6A     0.00   0.0  0
 IB2  CONST_33  C4A   C5A  C6A  N1A     0.00   0.0  0
 IB2  CONST_34  C4A   N3A  C2A  N1A     0.00   0.0  0
 IB2  CONST_35  N7A   C8A  N9A  C1D   180.00   0.0  0
 IB2  CONST_36  C5A   C4A  N9A  C1D   180.00   0.0  0
 IB2  CONST_37  N3A   C4A  N9A  C1D     0.00   0.0  0
 IB2  CONST_38  N7    C8   N9   C1'   180.00   0.0  0
 IB2  CONST_39  C5    C4   N9   C1'   180.00   0.0  0
 IB2  CONST_40  N3    C4   N9   C1'     0.00   0.0  0
 IB2  CONST_41  N6    C6   C5   N7      0.00   0.0  0
 IB2  CONST_42  C4    C5   C6   N6    180.00   0.0  0
 IB2  CONST_43  C2    N1   C6   N6    180.00   0.0  0
 IB2  CONST_44  N6A   C6A  C5A  N7A     0.00   0.0  0
 IB2  CONST_45  C4A   C5A  C6A  N6A   180.00   0.0  0
 IB2  CONST_46  C2A   N1A  C6A  N6A   180.00   0.0  0
 IB2  CONST_47  H8A   C8A  N9A  C1D     0.00   0.0  0
 IB2  CONST_48  H8    C8   N9   C1'     0.00   0.0  0
 IB2  CONST_49  H2    C2   N1   C6    180.00   0.0  0
 IB2  CONST_50  H2A   C2A  N1A  C6A   180.00   0.0  0
 IB2  CONST_51  HN61  N6   C6   C5    180.00   0.0  0
 IB2  CONST_52  HN62  N6   C6   C5      0.00   0.0  0
 IB2  CONST_53  HNA1  N6A  C6A  C5A   180.00   0.0  0
 IB2  CONST_54  HNA2  N6A  C6A  C5A     0.00   0.0  0
 IB2  Var_01    C4D   C5D  O5D  PA    151.74  30.0  3
 IB2  Var_02    C4'   C5'  O5'  PG   -171.01  30.0  3
 IB2  Var_03    O1B   PB   C3A  PA     54.46  30.0  3
 IB2  Var_04    PB    C3A  PA   O1A    42.56  30.0  3
 IB2  Var_05    O1G   PG   O3B  PB     72.38  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 IB2  chir_04  C4D  C5D  O4D  C3D  negativ
 IB2  chir_05  C3D  O3D  C4D  C2D  positiv
 IB2  chir_06  C2D  O2D  C3D  C1D  positiv
 IB2  chir_07  C1D  O4D  N9A  C2D  negativ
 IB2  chir_08  C4'  C5'  O4'  C3'  negativ
 IB2  chir_09  C3'  O3'  C4'  C2'  positiv
 IB2  chir_10  C2'  O2'  C3'  C1'  positiv
 IB2  chir_11  C1'  O4'  N9   C2'  negativ
 IB2  chir_12  PG   O1G  S2G  O5'  both

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 IB2  plan-1  C6    0.020
 IB2  plan-1  N6    0.020
 IB2  plan-1  HN61  0.020
 IB2  plan-1  HN62  0.020
 IB2  plan-2  C1'   0.020
 IB2  plan-2  N9    0.020
 IB2  plan-2  C8    0.020
 IB2  plan-2  N7    0.020
 IB2  plan-2  C5    0.020
 IB2  plan-2  C6    0.020
 IB2  plan-2  N6    0.020
 IB2  plan-2  N1    0.020
 IB2  plan-2  C2    0.020
 IB2  plan-2  N3    0.020
 IB2  plan-2  C4    0.020
 IB2  plan-2  H8    0.020
 IB2  plan-2  H2    0.020
 IB2  plan-3  C1D   0.020
 IB2  plan-3  N9A   0.020
 IB2  plan-3  C8A   0.020
 IB2  plan-3  N7A   0.020
 IB2  plan-3  C5A   0.020
 IB2  plan-3  C6A   0.020
 IB2  plan-3  N6A   0.020
 IB2  plan-3  N1A   0.020
 IB2  plan-3  C2A   0.020
 IB2  plan-3  N3A   0.020
 IB2  plan-3  C4A   0.020
 IB2  plan-3  H8A   0.020
 IB2  plan-3  H2A   0.020
 IB2  plan-4  C6A   0.020
 IB2  plan-4  N6A   0.020
 IB2  plan-4  HNA1  0.020
 IB2  plan-4  HNA2  0.020

